smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c([O-])c3C(=O)CC1)C2=O	ZINC000014513613	561739681	/nfs/dbraw/zinc/73/96/81/561739681.db2.gz	ZLKHATAJGWAFJX-ZPWJNRONSA-N	-1	1	509.555	3.268	1	30	in-vitro	KGEFMM
CC[C@@H]1/C=C\[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c([O-])c3C(=O)CC1)C2=O	ZINC000014513615	561739722	/nfs/dbraw/zinc/73/97/22/561739722.db2.gz	ZLKHATAJGWAFJX-ZYXSFYNKSA-N	-1	1	509.555	3.268	1	30	in-vitro	KGEFMM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=NCCn2cnnc2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000026389926	561785486	/nfs/dbraw/zinc/78/54/86/561785486.db2.gz	KGMIDCRQGAMYTL-UIOOFZCWSA-N	-1	1	618.716	3.110	1	30		KGEFMM
COCCN=C(N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)[O-])[C@@H]1CCN1S(=O)(=O)c1ccccc1	ZINC000026393553	561786293	/nfs/dbraw/zinc/78/62/93/561786293.db2.gz	ROTDNRUETBXRKC-DQEYMECFSA-N	-1	1	581.691	3.464	1	30		KGEFMM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccc(OC)cc4)CC3)c(F)c21	ZINC000026399931	561788046	/nfs/dbraw/zinc/78/80/46/561788046.db2.gz	DQSXZZFICXWGMH-VFCFBJKWSA-N	-1	1	500.502	3.007	1	30		KGEFMM
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)N[C@H](Cc1cscn1)C(=O)NO	ZINC000026508133	561796947	/nfs/dbraw/zinc/79/69/47/561796947.db2.gz	NXBVBQPHPBOYBN-OYBNVQJLSA-N	-1	1	543.882	3.029	1	30		KGEFMM
C#CCN(Cc1ccc2nc(CSc3nc(N)cc(=O)[n-]3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	ZINC000027754350	561883499	/nfs/dbraw/zinc/88/34/99/561883499.db2.gz	JXYJAUDYXRWRBC-UHFFFAOYSA-N	-1	1	622.667	3.359	1	30		KGEFMM
COc1ccc2c(c1)c(CCOC(=O)[N-]S(=O)(=O)NCCCO[N+](=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000028862911	561971971	/nfs/dbraw/zinc/97/19/71/561971971.db2.gz	ZPFRLOFGLADBJJ-UHFFFAOYSA-N	-1	1	568.992	3.206	1	30		KGEFMM
NS(=O)(=O)c1ccc(CCN=Cc2ccccc2OC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000028968169	561985497	/nfs/dbraw/zinc/98/54/97/561985497.db2.gz	CNCJAWYAOPDFPV-MFKUBSTISA-N	-1	1	522.004	3.331	1	30		KGEFMM
NS(=O)(=O)c1ccc(CCN=Cc2ccccc2OC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)cc1	ZINC000028968169	561985495	/nfs/dbraw/zinc/98/54/95/561985495.db2.gz	CNCJAWYAOPDFPV-MFKUBSTISA-N	-1	1	522.004	3.331	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C([O-])=C2C(=O)[C@H](C)N(C)C2=O)[C@H]1O	ZINC000028972889	561986108	/nfs/dbraw/zinc/98/61/08/561986108.db2.gz	JHQOGDPWNIOQFH-BEPIRQMNSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C([O-])[C@H](C)N(C)C2=O)[C@H]1O	ZINC000028972889	561986107	/nfs/dbraw/zinc/98/61/07/561986107.db2.gz	JHQOGDPWNIOQFH-BEPIRQMNSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C([O-])=C2C(=O)[C@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000028972902	561986077	/nfs/dbraw/zinc/98/60/77/561986077.db2.gz	GMUMUQPLPFLTDT-BEPIRQMNSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C([O-])[C@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000028972902	561986076	/nfs/dbraw/zinc/98/60/76/561986076.db2.gz	GMUMUQPLPFLTDT-BEPIRQMNSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CCCOC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	ZINC000038270550	562070804	/nfs/dbraw/zinc/07/08/04/562070804.db2.gz	XISVCAGCODBBBH-UHFFFAOYSA-N	-1	1	507.421	3.442	1	30		KGEFMM
CCCOC(=O)c1cnc(N2CCN(C([O-])=NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	ZINC000038270550	562070803	/nfs/dbraw/zinc/07/08/03/562070803.db2.gz	XISVCAGCODBBBH-UHFFFAOYSA-N	-1	1	507.421	3.442	1	30		KGEFMM
CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc(O)c([N-]S(C)(=O)=O)c3)cc2)ccc1C(=O)[N-]S(C)(=O)=O	ZINC000043077719	562645766	/nfs/dbraw/zinc/64/57/66/562645766.db2.gz	IJRUXEBHYFAHRG-SANMLTNESA-N	-1	1	605.735	3.348	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C([O-])=C2C(=O)[C@@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000043589957	562650106	/nfs/dbraw/zinc/65/01/06/562650106.db2.gz	GMUMUQPLPFLTDT-PVAXCTPVSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C([O-])[C@@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000043589957	562650105	/nfs/dbraw/zinc/65/01/05/562650105.db2.gz	GMUMUQPLPFLTDT-PVAXCTPVSA-N	-1	1	599.762	3.323	1	30		KGEFMM
C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(N(C)C)cc(O)c1C2=O	ZINC000044031799	562651637	/nfs/dbraw/zinc/65/16/37/562651637.db2.gz	RMHKEZYIHNNJAR-RMYFUUNOSA-N	-1	1	552.539	3.012	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C([O-])=C2C(=O)[C@@H](C)N(C)C2=O)[C@H]1O	ZINC000044093928	562652368	/nfs/dbraw/zinc/65/23/68/562652368.db2.gz	JHQOGDPWNIOQFH-PVAXCTPVSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@H](C)C(=O)C2=C([O-])[C@@H](C)N(C)C2=O)[C@H]1O	ZINC000044093928	562652367	/nfs/dbraw/zinc/65/23/67/562652367.db2.gz	JHQOGDPWNIOQFH-PVAXCTPVSA-N	-1	1	599.762	3.323	1	30		KGEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nnc(o1)CCCCc1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000049723167	562673031	/nfs/dbraw/zinc/67/30/31/562673031.db2.gz	LKZJEIMRHBWEQH-ROEOPCRVSA-N	-1	1	691.811	3.491	1	30		KGEFMM
O=S(=O)(N=C([O-])NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000049878050	562690411	/nfs/dbraw/zinc/69/04/11/562690411.db2.gz	OXHCFLLVNKWEIN-UHFFFAOYSA-N	-1	1	544.493	3.495	1	30		KGEFMM
O=C([N-]S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1)NC1CCCCC1	ZINC000049878050	562690410	/nfs/dbraw/zinc/69/04/10/562690410.db2.gz	OXHCFLLVNKWEIN-UHFFFAOYSA-N	-1	1	544.493	3.495	1	30		KGEFMM
CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N=C([O-])NC3CCC(C)CC3)cc2)cc1C	ZINC000049878644	562690746	/nfs/dbraw/zinc/69/07/46/562690746.db2.gz	BYNUVELTFRYSNU-UHFFFAOYSA-N	-1	1	550.703	3.245	1	30		KGEFMM
CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCC(C)CC3)cc2)cc1C	ZINC000049878644	562690745	/nfs/dbraw/zinc/69/07/45/562690745.db2.gz	BYNUVELTFRYSNU-UHFFFAOYSA-N	-1	1	550.703	3.245	1	30		KGEFMM
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NS(C)(=O)=O	ZINC000053294273	562697301	/nfs/dbraw/zinc/69/73/01/562697301.db2.gz	WNXZWPZAKWARGG-UHFFFAOYSA-N	-1	1	523.663	3.404	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C([O-])=C2C(=O)[C@@H](C)N(C)C2=O)[C@H]1O	ZINC000058491712	562698166	/nfs/dbraw/zinc/69/81/66/562698166.db2.gz	JHQOGDPWNIOQFH-PSGIVZDHSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C([O-])[C@@H](C)N(C)C2=O)[C@H]1O	ZINC000058491712	562698165	/nfs/dbraw/zinc/69/81/65/562698165.db2.gz	JHQOGDPWNIOQFH-PSGIVZDHSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C([O-])=C2C(=O)[C@@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000058522592	562698592	/nfs/dbraw/zinc/69/85/92/562698592.db2.gz	GMUMUQPLPFLTDT-PSGIVZDHSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C([O-])[C@@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000058522592	562698591	/nfs/dbraw/zinc/69/85/91/562698591.db2.gz	GMUMUQPLPFLTDT-PSGIVZDHSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CO/N=C1\c2ccccc2N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058583582	562700118	/nfs/dbraw/zinc/70/01/18/562700118.db2.gz	FZBPCNUFGBSWBC-RJGPGHDHSA-N	-1	1	573.650	3.341	1	30		KGEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[O-]	ZINC000058590909	562700329	/nfs/dbraw/zinc/70/03/29/562700329.db2.gz	QULDPMQLYLBHEG-DQIAKBPPSA-N	-1	1	502.955	3.287	1	30		KGEFMM
CO/N=C1\c2cc(F)ccc2N(CCN(C)[C@@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000058638890	562701214	/nfs/dbraw/zinc/70/12/14/562701214.db2.gz	SUXIIPMUHXBLRJ-MBVJQJHBSA-N	-1	1	591.640	3.480	1	30		KGEFMM
COc1c(N2CCC[C@@H]([N@@H+](C)CCN3c4ccccc4/C(=N\[O-])C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000058650660	562701286	/nfs/dbraw/zinc/70/12/86/562701286.db2.gz	AHPCJOZYLUXMNW-QGVFYGKKSA-N	-1	1	559.623	3.169	1	30		KGEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[O-]	ZINC000064361666	562704812	/nfs/dbraw/zinc/70/48/12/562704812.db2.gz	QULDPMQLYLBHEG-JRLRZGBRSA-N	-1	1	502.955	3.287	1	30		KGEFMM
CO/N=C1\c2ccccc2N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064373306	562704848	/nfs/dbraw/zinc/70/48/48/562704848.db2.gz	FZBPCNUFGBSWBC-HTDYCKGMSA-N	-1	1	573.650	3.341	1	30		KGEFMM
CO/N=C1\c2cc(F)ccc2N(CCN(C)[C@H]2CCCN(c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC)C2)C1=O	ZINC000064436555	562705194	/nfs/dbraw/zinc/70/51/94/562705194.db2.gz	SUXIIPMUHXBLRJ-RFADVIPLSA-N	-1	1	591.640	3.480	1	30		KGEFMM
COc1c(N2CCC[C@H]([N@@H+](C)CCN3c4ccccc4/C(=N\[O-])C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000064447219	562705342	/nfs/dbraw/zinc/70/53/42/562705342.db2.gz	AHPCJOZYLUXMNW-ARKCQFNISA-N	-1	1	559.623	3.169	1	30		KGEFMM
COc1c(N2CCC[C@H]([N@@H+](C)CCN3C(=O)/C(=N/[O-])c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000064633641	562708910	/nfs/dbraw/zinc/70/89/10/562708910.db2.gz	MZATVDDUDKLASU-RGVWWLMMSA-N	-1	1	577.613	3.308	1	30		KGEFMM
CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095547366	562758708	/nfs/dbraw/zinc/75/87/08/562758708.db2.gz	NDOAMIHRNWFZRF-HUVKIFMBSA-N	-1	1	742.760	3.491	1	30		KGEFMM
CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095547367	562758694	/nfs/dbraw/zinc/75/86/94/562758694.db2.gz	NDOAMIHRNWFZRF-WPZHRIJDSA-N	-1	1	742.760	3.491	1	30		KGEFMM
CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095547372	562758706	/nfs/dbraw/zinc/75/87/06/562758706.db2.gz	NDOAMIHRNWFZRF-CPZPYUNJSA-N	-1	1	742.760	3.491	1	30		KGEFMM
CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095547373	562758713	/nfs/dbraw/zinc/75/87/13/562758713.db2.gz	NDOAMIHRNWFZRF-XMTYIXTGSA-N	-1	1	742.760	3.491	1	30		KGEFMM
C[C@H](NC(=NS(=O)(=O)c1ccc([O-])cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	ZINC000095578905	562771410	/nfs/dbraw/zinc/77/14/10/562771410.db2.gz	WOLXXMBHIMTGNW-KSFYIVLOSA-N	-1	1	526.018	3.057	1	30		KGEFMM
C[C@H](NC(=NS(=O)(=O)c1ccc([O-])cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O	ZINC000095578906	562771389	/nfs/dbraw/zinc/77/13/89/562771389.db2.gz	WOLXXMBHIMTGNW-AOMKIAJQSA-N	-1	1	526.018	3.057	1	30		KGEFMM
C=C(C(=O)[O-])[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1	ZINC000095592077	562775815	/nfs/dbraw/zinc/77/58/15/562775815.db2.gz	QBPGLGPDPFXICV-YQOCYVMFSA-N	-1	1	641.725	3.170	1	30		KGEFMM
COC(=O)C(N=Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)[O-])c2-c2ccccc2)c1)C(=O)C(C)C	ZINC000095597205	562777215	/nfs/dbraw/zinc/77/72/15/562777215.db2.gz	WHHQKIWMIJQBPO-YQCHCMBFSA-N	-1	1	632.655	3.303	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2ccccc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095604186	562780875	/nfs/dbraw/zinc/78/08/75/562780875.db2.gz	RVUHXQNIJNLOEE-YUYPDDQDSA-N	-1	1	661.089	3.362	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2cc(Br)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095604800	562781211	/nfs/dbraw/zinc/78/12/11/562781211.db2.gz	ZPTSLHNIWLJWQU-OBPKRSRSSA-N	-1	1	721.539	3.176	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2cc(Cl)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095605494	562781556	/nfs/dbraw/zinc/78/15/56/562781556.db2.gz	VMQJLRZBHDQVDZ-OBPKRSRSSA-N	-1	1	677.088	3.067	1	30		KGEFMM
CC1(C)CC=C(c2cc([C@@]3(O)C[C@]4(CO)C=C[C@](CO)(C3)O4)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1	ZINC000100619435	562807163	/nfs/dbraw/zinc/80/71/63/562807163.db2.gz	XZKAQASUSWAVOC-KUMHGWDASA-N	-1	1	504.587	3.157	1	30		KGEFMM
O=C(/C=C(\[O-])c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@H]1O	ZINC000103145551	562814481	/nfs/dbraw/zinc/81/44/81/562814481.db2.gz	XHMXPFAWUFEBCJ-BYIQLTPMSA-N	-1	1	526.511	3.402	1	30		KGEFMM
O=C(/C=C(\[O-])c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@@H]1O	ZINC000103146338	562814512	/nfs/dbraw/zinc/81/45/12/562814512.db2.gz	XHMXPFAWUFEBCJ-GXJWZGLOSA-N	-1	1	526.511	3.402	1	30		KGEFMM
O=C(/C=C(\[O-])c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@H]1CCC[C@@H]1O	ZINC000103146340	562814529	/nfs/dbraw/zinc/81/45/29/562814529.db2.gz	XHMXPFAWUFEBCJ-UANUARSLSA-N	-1	1	526.511	3.402	1	30		KGEFMM
CCC#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000103263619	562821740	/nfs/dbraw/zinc/82/17/40/562821740.db2.gz	TYNUBFMBHRHVLS-QGZVFWFLSA-N	-1	1	536.498	3.269	1	30		KGEFMM
CCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000103263621	562821766	/nfs/dbraw/zinc/82/17/66/562821766.db2.gz	TYNUBFMBHRHVLS-KRWDZBQOSA-N	-1	1	536.498	3.269	1	30		KGEFMM
Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc3)[C@@H](C#CC3CC3)C2)cn1	ZINC000103263625	562821745	/nfs/dbraw/zinc/82/17/45/562821745.db2.gz	HXRSDQKXOIZPAT-SFHVURJKSA-N	-1	1	548.509	3.269	1	30		KGEFMM
COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C#N)n1	ZINC000115984061	562829114	/nfs/dbraw/zinc/82/91/14/562829114.db2.gz	DIJBNVANXQAKQG-YQVWRLOYSA-N	-1	1	514.594	3.156	1	30		KGEFMM
COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C#N)n1	ZINC000115984067	562829119	/nfs/dbraw/zinc/82/91/19/562829119.db2.gz	DIJBNVANXQAKQG-JENIJYKNSA-N	-1	1	514.594	3.156	1	30		KGEFMM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1	ZINC000150600905	562847183	/nfs/dbraw/zinc/84/71/83/562847183.db2.gz	PRMFMHZRKDANME-DKYIEKLESA-N	-1	1	689.835	3.301	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C([O-])=C2C(=O)[C@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169363530	562864346	/nfs/dbraw/zinc/86/43/46/562864346.db2.gz	GMUMUQPLPFLTDT-RCECMIMJSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C([O-])[C@H](C)N(C)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169363530	562864345	/nfs/dbraw/zinc/86/43/45/562864345.db2.gz	GMUMUQPLPFLTDT-RCECMIMJSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C([O-])=C2C(=O)[C@H](C)N(C)C2=O)[C@H]1O	ZINC000169363945	562864383	/nfs/dbraw/zinc/86/43/83/562864383.db2.gz	JHQOGDPWNIOQFH-RCECMIMJSA-N	-1	1	599.762	3.323	1	30		KGEFMM
CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCCCCCCCCCCCCC[C@@H](C)C(=O)C2=C([O-])[C@H](C)N(C)C2=O)[C@H]1O	ZINC000169363945	562864382	/nfs/dbraw/zinc/86/43/82/562864382.db2.gz	JHQOGDPWNIOQFH-RCECMIMJSA-N	-1	1	599.762	3.323	1	30		KGEFMM
COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1	ZINC000169685042	562865078	/nfs/dbraw/zinc/86/50/78/562865078.db2.gz	DIJBNVANXQAKQG-ZHALLVOQSA-N	-1	1	514.594	3.156	1	30		KGEFMM
COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@@H]2C#N)n1	ZINC000169685044	562865092	/nfs/dbraw/zinc/86/50/92/562865092.db2.gz	DIJBNVANXQAKQG-ZIFCJYIRSA-N	-1	1	514.594	3.156	1	30		KGEFMM
COc1cccc2c1/C(=N/C[C@@]1(c3ccccc3)CC[C@@H](OC(=O)N(C)CC[NH+](C)C)CC1)[N-]S2(=O)=O	ZINC000473114695	562898926	/nfs/dbraw/zinc/89/89/26/562898926.db2.gz	OYHASWSOIHPBLC-GBWRQWNLSA-N	-1	1	528.675	3.244	1	30		KGEFMM
COc1c(Br)c([O-])c2c(c1Br)CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O	ZINC000473154695	562902239	/nfs/dbraw/zinc/90/22/39/562902239.db2.gz	KKXDLGXFEMMBLI-VFLPEAIRSA-N	-1	1	520.170	3.125	1	30		KGEFMM
C[C@]12C[C@@](O)(c3ccc(NC(=O)c4nc(C#N)c[n-]4)c(C4=CCC(C)(C)CC4)c3)C[C@](C)(O1)[C@@H](O)[C@H]2O	ZINC000473233299	562904565	/nfs/dbraw/zinc/90/45/65/562904565.db2.gz	OZISNDAKDZFUNQ-GBXCTUMCSA-N	-1	1	506.603	3.378	1	30		KGEFMM
CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(C(=O)C=C(O)C(=O)[O-])cc2)c1CC	ZINC000653761893	562911361	/nfs/dbraw/zinc/91/13/61/562911361.db2.gz	HANIZLFJTXVSQH-HMAPJEAMSA-N	-1	1	506.511	3.416	1	30		KGEFMM